[gmx-users] com motion

[Mustafa Toprakçý]

Dear gromacs team,
I have recently completed a simulation in which I sampled center of mass motion of the ligand for 400ps. The receptor stayed fixed but 
the ligand was free to move. I used,
comm_mode = none 
nstcomm   = 0

When I checked the results, the com of the ligand has made not more than 0.1 nm. in all drections. I used high temperatures and there should be more than that.It seems there is still constraint on the com motion. How can I completely remove this?

Thanks
Mustafa








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